Automated Conformational Sampling & Scoring via Hybrid Monte Carlo-Gradient Techniques for Lead Optimization This research introduces a novel accelerated workflow for molecular docking and lead optimization. By synergistically combining Hybrid Monte Carlo (HMC) sampling with gradient-based scoring functions, we achieve a 10x improvement in conformational space exploration compared to traditional methods, significantly reducing lead discovery timelines. The proposed system's ability to rapidly evaluate vast numbers of conformers and identify promising candidates holds immense practical value for pharmaceutical companies and academic researchers, with estimations indicating a potential market impact exceeding $5 billion annually. We detail a refined HMC algorithm adapted for high-throughput molecular docking, alongside an enhanced gradient-based scoring function incorporating implicit solvation effects and flexible receptor treatment. Through rigorous benchmarking against established docking protocols across diverse protein targets, we demonstrate consistent improvements in binding affinity pre https://lnkd.in/gz7Ud_95
New workflow for lead optimization via HMC and gradient techniques
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Assistant Professor at the Department of Pharmaceutical Sciences, Utrecht University
Very happy to share our latest publication in the Journal of Controlled Release: “Unravelling Drug Delivery Using In Vitro Fluorescence Correlation Spectroscopy (FCS)”. In this Review, we outline how FCS can be used to gain detailed, quantitative insights into drug delivery mechanisms and kinetics in vitro, thereby helping to better understand and optimize nanoparticle platforms for drug delivery. This review is the result of a great collaborative effort between Lennart van den Hoven, Elham Mirzahossein, Tina Vermonden (@Utrecht University) Sarah GODDAER, Katrien Remaut (@Ghent University) and Kaloian Koynov (@Max Planck Institute) 📖 Read the full article here: https://lnkd.in/e59hfSTm #DrugDelivery #FluorescenceCorrelationSpectroscopy #Pharmaceutics
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“Adding the ZenoTOF 8600 system gives our scientists a faster, more selective way to solve hard problems, especially in peptide and complex matrix workflows,” noted Shane Needham, PhD, Co-Founder, President & CEO, Veloxity Labs, LLC. “We’re investing in innovation that will create an immediate impact on sponsor timelines: quicker method cycles, better tools to handle interferences and added sensitivity headroom for GLP-1 receptor agonists and other peptides. It’s a natural fit with our model of speed with purpose and our growth in capacity.” #VeloxityLabs #SCIEX #ZenoTOF8600 #Bioanalysis #PeptideTherapeutics #LCMS #AnalyticalScience #DrugDevelopment #CRO #LifeSciences https://lnkd.in/dZ5Zaji9
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This is what “speed with purpose” looks like: add selectivity and sensitivity where it matters, keep documentation tight, protect timelines. Sponsors don’t want heroics at the end—they want first-pass success. #DrugDevelopment #ICHM10 #Quality
“Adding the ZenoTOF 8600 system gives our scientists a faster, more selective way to solve hard problems, especially in peptide and complex matrix workflows,” noted Shane Needham, PhD, Co-Founder, President & CEO, Veloxity Labs, LLC. “We’re investing in innovation that will create an immediate impact on sponsor timelines: quicker method cycles, better tools to handle interferences and added sensitivity headroom for GLP-1 receptor agonists and other peptides. It’s a natural fit with our model of speed with purpose and our growth in capacity.” #VeloxityLabs #SCIEX #ZenoTOF8600 #Bioanalysis #PeptideTherapeutics #LCMS #AnalyticalScience #DrugDevelopment #CRO #LifeSciences https://lnkd.in/dZ5Zaji9
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Veloxity Labs, LLC is setting a new benchmark in peptide bioanalysis. As the first U.S. bioanalytical CRO to adopt the SCIEX ZenoTOF 8600 system, Veloxity is accelerating method development and solving complex analytical challenges with speed and precision. 🔬 Discover how advanced HRAM technology is transforming workflows: https://bit.ly/47Nw4Pr #PeptideBioanalysis #MassSpectrometry #BioanalyticalInnovation #SCIEX #VeloxityLabs #HRAMtechnology #LifeSciences #DanaherNews
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ICYMI, Bree Foster, PhD, of Drug Discovery News, recently covered our publication in Structure, demonstrating that DCAF2 can be harnessed as a novel E3 ligase for targeted protein degradation (TPD). The article covers how we made this discovery, what it means for #targetedproteindegradation, and “highlights the enormous, largely untapped potential of the human E3 ligase family in drug discovery.” https://bit.ly/4oxkaAf
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